Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I_3

Details Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I_3 Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I_3

2009-09-11

arxiv.org/abs/0909.2215v3

J. Chem. Phys. 132, 214705 (2010)

Physics

Condensed Matter

Materials Science

6 pages, 6 figures, published version

Scientific paper

10.1063/1.3432764

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly-occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties.

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